有机分子光诱导动力学的非平衡格林函数与二阶玻恩、$GW$、$T$ -矩阵和三粒子梯形关联
Photoinduced dynamics of organic molecules using nonequilibrium Green's functions with second-Born, $GW$, $T$-matrix and three-particle ladder correlations
摘要：
由分子靶的光激发触发的超快空穴动力学是一个高度相关的过程，即使对于那些具有弱相关基态的系统，如有机分子。在这里，我们提供了一个统一的框架和一个数值上有效的矩阵制定国家的最先进的非平衡格林函数（NEGF）的方法，如第二出生以及$GW$和$T$矩阵没有和{ \em}交换图。数值模拟的典范，精确可解的分子系统和所建立的NEGF方法的缺点突出。然后，我们开发了一个NEGF计划的基础上的Faddeev治疗的三粒子相关性的特殊改进，超过既定的方法进行了解释和证明。Faddeev NEGF方案与最大传播时间成线性关系，从而为大分子的飞秒模拟开辟了前景。
英文摘要：
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework and a numerically efficient matrix formulation of state-of-the-art non-equilibrium Green's function (NEGF) methods like second-Born as well as $GW$ and $T$-matrix without and {\em with} exchange diagrams. Numerical simulations are presented for a paradigmatic, exactly solvable molecular system and the shortcomings of the established NEGF methods are highlighted. We then develop a NEGF scheme based on the Faddeev treatment of three-particle correlations; the exceptional improvement over established methods is explained and demonstrated. The Faddeev NEGF scheme scales linearly with the maximum propagation time, thereby opening prospects for femtosecond simulations of large molecules.
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